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Chemical ID: 6841524
Chemical ID:
6841524
Name [?]:
[4-hydroxy-6-(1H-pyridin-4-yl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3cc[nH+]cc3
InChi [?]:
InChI=1/C15H12F3N3O2S2/c16-15(17,18)14(23)10(12(22)9-2-1-7-25-9)11(20-13(24)21-14)8-3-5-19-6-4-8/h1-7,10-11,23H,(H2,20,21,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,25,22,24,5,20,3,8,9,6,11,14,15,16,17,18,23,10,13,7,19,12,4/E:(3,4)(5,6)(16,17,18)/rA:25cCCCSCCOCCNCSNCCFFFOCCCN+CC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s11;s8s13;s14;s15;s15;s15;s14;s9;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13F3N3O2S2+ |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -24.4813 |
Area: | 487.44 |
Solvation: | -36.6673 |
Coulombic: | -59.2693 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.41 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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